AlTaTc2
AlTaTc2 is a semiconducting ternary compound consisting of aluminum, tantalum, and technetium that is currently of interest in computational materials research.
About AlTaTc2
AlTaTc2 is a complex ternary compound composed of aluminum, tantalum, and technetium. As a semiconducting material, it represents an intriguing intersection of transition metal chemistry and light-element integration, though its existence is marked by significant structural diversity across multiple databases.
Due to its position above the thermodynamic hull, this compound is considered metastable or unstable under standard conditions. Its study is primarily driven by the exploration of novel phase spaces and the fundamental electronic properties inherent to its specific atomic arrangement.
Key Properties
Cross-validated computational properties for AlTaTc2, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for AlTaTc2, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.33 | 3.9797 | -23.341 | 0.85 |
| F-43m (No. 216) | — | — | — | — | — |
| — | — | — | — | — | 10.83 |
| — | — | — | — | — | 10.83 |
| — | — | — | — | — | 10.65 |
| — | — | — | — | — | 10.85 |
Frequently Asked Questions
Common questions about AlTaTc2, answered from cross-validated data.
What is AlTaTc2?
AlTaTc2 is a semiconducting ternary compound consisting of aluminum, tantalum, and technetium that is currently of interest in computational materials research.
What is the band gap of AlTaTc2?
Is AlTaTc2 a metal, semiconductor, or insulator?
Is AlTaTc2 thermodynamically stable?
What is the crystal structure of AlTaTc2?
What is the density of AlTaTc2?
How many polymorphs of AlTaTc2 are known?
What elements does AlTaTc2 contain?
Where does the data for AlTaTc2 come from?
How It Compares
As a unique ternary phase, AlTaTc2 serves as a specialized case study in materials science, representing a rare combination of elements that does not currently belong to a broader, well-defined structural family. Its characterization provides essential data for understanding the stability limits of complex transition metal-based semiconductors.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
Analyze AlTaTc2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →